摘要
基于密度泛函理论的第一性原理计算,研究了氧和硒掺杂对单层二硫化钼电子结构与光电性质的影响。结果表明,单层二硫化钼属于直接带隙半导体,其带隙宽度为1.64eV。单层二硫化钼的价带顶主要由S-3p态电子和Mo-4d态电子构成,而其导带底则主要由Mo-4d态电子和S-3p态电子共同决定;同时通过氧和硒掺杂,使单层二硫化钼的禁带宽度变窄,光吸收特性增强,研究结果为二硫化钼在光电器件方面的应用提供了理论基础。
The effects of O and Se doping on the electronic structure and photoelectric properties of single-layer MoSz were determined in the framework of density-functional theory. The calculated results indicated that the single- layer MoS2 displayed a direct band gap. The top of valence hand was fundamentally determined by the S-3p electrons and Mo-4d electrons, whereas the bottom of conduction band was occupied by the Mo-4d electrons and S-3p electrons in the single-layer MoS2. Moreover, the band gap was decreased and the optical absorption was increased with the doped of O and Se in the single-layer MoS2. The results have provided useful theoretical guidance for the application of single-laver MoS2 in photoelectric detectors.
出处
《材料导报》
EI
CAS
CSCD
北大核心
2015年第18期152-155,159,共5页
Materials Reports
基金
湖北省自然科学基金(2015CFC784)
关键词
第一性原理
单层二硫化钼
电子结构
光电性质
first-principles, single-layer MoS2, electronic structure, photoelectric properties
